GENERAL INFO

Title: 000078759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1490.62418579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7797 0.1361 -3.6254 4.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5604 -99.6401 -111.5983 0.9358 -9.0143 2.5315

JOB |

Energies

Energy Value Units
SCF Done: -1490.62413606 Eh
Zero-point correction 0.225888 Eh
Thermal correction to Energy 0.244550 Eh
Thermal correction to Enthalpy 0.245494 Eh
Thermal correction to Gibbs Free Energy 0.174327 Eh
Sum of electronic and zero-point Energies -1490.398248 Eh
Sum of electronic and thermal Energies -1490.379586 Eh
Sum of electronic and thermal Enthalpies -1490.378642 Eh
Sum of electronic and thermal Free Energies -1490.449809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7621 0.8485 -3.5410 4.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4691 -100.3744 -110.8332 1.0262 -9.2609 3.5734

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